(4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C27H43NO7 — CID 10480862

IUPAC(4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOCO[C@H](C[C@H](OCc1ccccc1)C(C)C)[C@H](C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C27H43NO7/c1-17(2)22-15-34-27(31)28(22)26(30)20(6)25(29)19(5)24(35-16-32-7)13-23(18(3)4)33-14-21-11-9-8-10-12-21/h8-12,17-20,22-25,29H,13-16H2,1-7H3/t19-,20-,22+,23-,24+,25+/m0/s1
InChIKeyNTEXQEDTSLSDNL-JQUFHSJWSA-N
MW493.64 g/mol
LogP4.24
Rot. Bonds14

About (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10480862) has the molecular formula C27H43NO7 and a molecular weight of 493.64 g/mol. Its IUPAC name is (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10480862
Molecular FormulaC27H43NO7
Molecular Weight493.64 g/mol
Exact Mass493.30
IUPAC Name(4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOCO[C@H](C[C@H](OCc1ccccc1)C(C)C)[C@H](C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C27H43NO7/c1-17(2)22-15-34-27(31)28(22)26(30)20(6)25(29)19(5)24(35-16-32-7)13-23(18(3)4)33-14-21-11-9-8-10-12-21/h8-12,17-20,22-25,29H,13-16H2,1-7H3/t19-,20-,22+,23-,24+,25+/m0/s1
InChIKeyNTEXQEDTSLSDNL-JQUFHSJWSA-N
XLogP4.24
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-phenylmethoxyethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10700226
(4r,5s)-3-[(2r)-2-{(2s,2'r,4s,5s,5'r)-2,5'-Diethyl-5'-[(1s)-1-Hydroxyethyl]-4-Methyloctahydro-2,2'-Bifuran-5-Yl}butanoyl]-4-Methyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 56684134
(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
CID 176541129
(4S)-3-[(3R)-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10731230
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(2S,3S,5R,6R)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836475
tert-butyl (4R,5R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 122223735
tert-butyl (4S,5S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 122223736
(S)-3-((2R,3R)-3-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-isopropyl-5,5-diphenyloxazolidin-2-one
CID 90281150
3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90281151
(4S)-4-ethyl-3-[5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one
CID 144309440

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10480862) is (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is COCO[C@H](C[C@H](OCc1ccccc1)C(C)C)[C@H](C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NTEXQEDTSLSDNL-JQUFHSJWSA-N. The full InChI is InChI=1S/C27H43NO7/c1-17(2)22-15-34-27(31)28(22)26(30)20(6)25(29)19(5)24(35-16-32-7)13-23(18(3)4)33-14-21-11-9-8-10-12-21/h8-12,17-20,22-25,29H,13-16H2,1-7H3/t19-,20-,22+,23-,24+,25+/m0/s1.
What are the key properties of (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 493.64 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R,4R,5R,7S)-3-hydroxy-5-(methoxymethoxy)-2,4,8-trimethyl-7-phenylmethoxynonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).